5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

C37H27Cl2N3O5S — CID 21384530

About 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 21384530) has the molecular formula C37H27Cl2N3O5S and a molecular weight of 696.61 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• PubChem CID: 21384530
• Molecular Formula: C37H27Cl2N3O5S
• Molecular Weight: 696.61 g/mol
• Exact Mass: 695.10
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27Cl2N3O5S/c38-26-13-11-23(12-14-26)21-32(42-34(43)25-9-5-2-6-10-25)35(44)40-27-15-18-29(19-16-27)48-33(24-7-3-1-4-8-24)36(45)41-28-17-20-31(39)30(22-28)37(46)47/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b32-21-
• InChIKey: XSMYEBKAOHDJCS-QXPFVDMISA-N
• XLogP: 8.57
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.61
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (CID 21384530) is 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The InChIKey is XSMYEBKAOHDJCS-QXPFVDMISA-N. The full InChI is InChI=1S/C37H27Cl2N3O5S/c38-26-13-11-23(12-14-26)21-32(42-34(43)25-9-5-2-6-10-25)35(44)40-27-15-18-29(19-16-27)48-33(24-7-3-1-4-8-24)36(45)41-28-17-20-31(39)30(22-28)37(46)47/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b32-21-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 696.61 g/mol, XLogP of 8.57, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 21384530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).